5-fluoro-N-methyl-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 349748
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ccncc3)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22FN7/c1-21-17-16(20)12-24-19(25-17)26-9-4-15(5-10-26)18-23-8-11-27(18)13-14-2-6-22-7-3-14/h2-3,6-8,11-12,15H,4-5,9-10,13H2,1H3,(H,21,24,25)
• InChIKey: NCSXCOVYMHPECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N-methyl-2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 5-fluoro-N-methyl-2-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.695784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6739382
• LogD (pH = 7.4): 1.9154398
• Log P: 2.0512767
• 摩尔折射率: 104.3647 cm^3
• 极化性: 37.611588 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5